1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 599597
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(N2C(C(=O)NCC3(N4CCOCC4)CCCC3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C26H37N5O3/c1-3-34-20-8-9-22-21(17-20)19(2)28-25(29-22)31-12-6-7-23(31)24(32)27-18-26(10-4-5-11-26)30-13-15-33-16-14-30/h8-9,17,23H,3-7,10-16,18H2,1-2H3,(H,27,32)
• InChIKey: COOWAUJQAFSLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}prolinamide

理论计算性质

JChem

• Acid pKa: 15.150279
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5046585
• LogD (pH = 7.4): 2.9607491
• Log P: 3.1334844
• 摩尔折射率: 132.4646 cm^3
• 极化性: 52.16915 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.83
• LOG S: -4.13
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5